data_RO1 # _chem_comp.id RO1 _chem_comp.name "(3S,4AS,8AS)-N-(TERT-BUTYL)-2-[(3S)-3-({3-(METHYLSULFONYL)-N-[(PYRIDIN-3-YLOXY)ACETYL]-L-VALYL}AMINO)-2-OXO-4-PHENYLBUTYL]DECAHYDROISOQUINOLINE-3-CARBOXAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C37 H53 N5 O7 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-12-07 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 711.911 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RO1 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2F3K _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal RO1 O6 O6 O 0 1 N N N 15.770 -5.127 12.267 2.843 4.405 -2.162 O6 RO1 1 RO1 S1 S1 S 0 1 N N N 15.554 -5.921 13.474 3.241 3.364 -1.280 S1 RO1 2 RO1 O5 O5 O 0 1 N N N 14.257 -6.015 14.147 4.445 2.652 -1.533 O5 RO1 3 RO1 C37 C37 C 0 1 N N N 16.056 -7.633 13.122 3.282 4.008 0.415 C37 RO1 4 RO1 C29 C29 C 0 1 N N N 16.639 -5.306 14.693 1.879 2.178 -1.114 C29 RO1 5 RO1 C33 C33 C 0 1 N N N 16.035 -3.976 15.159 0.628 2.905 -0.616 C33 RO1 6 RO1 C34 C34 C 0 1 N N N 16.674 -6.315 15.856 1.590 1.538 -2.473 C34 RO1 7 RO1 C26 C26 C 0 1 N N R 18.066 -5.004 14.166 2.269 1.090 -0.111 C26 RO1 8 RO1 N5 N5 N 0 1 N N N 18.814 -6.222 13.892 3.468 0.395 -0.587 N5 RO1 9 RO1 C32 C32 C 0 1 N N N 19.118 -6.517 12.626 4.585 0.384 0.168 C32 RO1 10 RO1 O4 O4 O 0 1 N N N 18.805 -5.808 11.675 4.570 0.867 1.280 O4 RO1 11 RO1 C36 C36 C 0 1 N N N 19.878 -7.795 12.385 5.852 -0.228 -0.371 C36 RO1 12 RO1 O7 O7 O 0 1 N N N 20.615 -8.149 13.554 6.887 -0.118 0.608 O7 RO1 13 RO1 C1 C1 C 0 1 Y N N 21.494 -9.207 13.541 7.999 -0.684 0.069 C1 RO1 14 RO1 C2 C2 C 0 1 Y N N 22.259 -9.489 12.414 9.188 -0.731 0.791 C2 RO1 15 RO1 C4 C4 C 0 1 Y N N 23.128 -10.568 12.444 10.295 -1.318 0.199 C4 RO1 16 RO1 C3 C3 C 0 1 Y N N 23.231 -11.340 13.595 10.183 -1.834 -1.079 C3 RO1 17 RO1 N1 N1 N 0 1 Y N N 22.493 -11.043 14.674 9.041 -1.774 -1.735 N1 RO1 18 RO1 C5 C5 C 0 1 Y N N 21.637 -10.007 14.672 7.964 -1.229 -1.206 C5 RO1 19 RO1 C24 C24 C 0 1 N N N 18.862 -4.097 15.089 1.138 0.104 0.026 C24 RO1 20 RO1 O3 O3 O 0 1 N N N 18.977 -4.357 16.281 1.161 -0.936 -0.598 O3 RO1 21 RO1 N4 N4 N 0 1 N N N 19.484 -3.051 14.512 0.101 0.377 0.842 N4 RO1 22 RO1 C15 C15 C 0 1 N N S 20.273 -2.069 15.270 -0.940 -0.629 1.066 C15 RO1 23 RO1 C19 C19 C 0 1 N N N 21.755 -2.182 14.864 -0.756 -1.254 2.451 C19 RO1 24 RO1 C25 C25 C 0 1 Y N N 22.237 -3.616 14.878 0.546 -2.011 2.491 C25 RO1 25 RO1 C27 C27 C 0 1 Y N N 22.417 -4.305 13.676 1.707 -1.370 2.881 C27 RO1 26 RO1 C30 C30 C 0 1 Y N N 22.858 -5.625 13.692 2.901 -2.064 2.919 C30 RO1 27 RO1 C35 C35 C 0 1 Y N N 23.124 -6.255 14.904 2.935 -3.401 2.566 C35 RO1 28 RO1 C31 C31 C 0 1 Y N N 22.964 -5.562 16.099 1.774 -4.042 2.178 C31 RO1 29 RO1 C28 C28 C 0 1 Y N N 22.516 -4.249 16.086 0.579 -3.349 2.144 C28 RO1 30 RO1 C12 C12 C 0 1 N N N 19.693 -0.692 14.919 -2.296 0.024 0.985 C12 RO1 31 RO1 O2 O2 O 0 1 N N N 20.052 -0.375 13.576 -2.402 1.216 1.142 O2 RO1 32 RO1 C8 C8 C 0 1 N N N 20.222 0.421 15.834 -3.519 -0.812 0.709 C8 RO1 33 RO1 N2 N2 N 0 1 N N N 19.482 0.419 17.100 -4.706 0.053 0.680 N2 RO1 34 RO1 C6 C6 C 0 1 N N S 20.330 0.996 18.158 -5.801 -0.781 0.173 C6 RO1 35 RO1 C10 C10 C 0 1 N N N 21.634 0.291 18.387 -5.461 -1.264 -1.214 C10 RO1 36 RO1 O1 O1 O 0 1 N N N 21.713 -0.939 18.354 -4.624 -0.682 -1.871 O1 RO1 37 RO1 N3 N3 N 0 1 N N N 22.644 1.118 18.664 -6.087 -2.344 -1.723 N3 RO1 38 RO1 C17 C17 C 0 1 N N N 24.009 0.709 18.941 -5.757 -2.813 -3.071 C17 RO1 39 RO1 C23 C23 C 0 1 N N N 24.071 -0.023 20.283 -4.273 -3.183 -3.133 C23 RO1 40 RO1 C22 C22 C 0 1 N N N 24.880 1.958 19.025 -6.049 -1.704 -4.084 C22 RO1 41 RO1 C21 C21 C 0 1 N N N 24.508 -0.189 17.809 -6.603 -4.044 -3.404 C21 RO1 42 RO1 C9 C9 C 0 1 N N N 19.561 0.905 19.476 -7.095 0.034 0.124 C9 RO1 43 RO1 C13 C13 C 0 1 N N S 18.281 1.708 19.379 -7.447 0.499 1.539 C13 RO1 44 RO1 C11 C11 C 0 1 N N S 17.442 1.204 18.218 -6.264 1.281 2.115 C11 RO1 45 RO1 C14 C14 C 0 1 N N N 16.842 -0.168 18.495 -5.995 2.517 1.271 C14 RO1 46 RO1 C7 C7 C 0 1 N N N 18.251 1.202 16.917 -5.027 0.377 2.078 C7 RO1 47 RO1 C16 C16 C 0 1 N N N 17.503 1.683 20.690 -8.687 1.388 1.505 C16 RO1 48 RO1 C20 C20 C 0 1 N N N 16.858 0.330 20.961 -8.411 2.629 0.652 C20 RO1 49 RO1 C18 C18 C 0 1 N N N 16.017 -0.139 19.773 -7.240 3.406 1.257 C18 RO1 50 RO1 H371 1H37 H 0 0 N N N 15.294 -8.325 13.509 3.476 3.191 1.110 H371 RO1 51 RO1 H372 2H37 H 0 0 N N N 17.020 -7.840 13.609 4.073 4.754 0.501 H372 RO1 52 RO1 H373 3H37 H 0 0 N N N 16.157 -7.770 12.035 2.322 4.467 0.652 H373 RO1 53 RO1 H331 1H33 H 0 0 N N N 15.065 -3.821 14.664 0.803 3.280 0.392 H331 RO1 54 RO1 H332 2H33 H 0 0 N N N 16.716 -3.153 14.898 0.404 3.739 -1.281 H332 RO1 55 RO1 H333 3H33 H 0 0 N N N 15.890 -4.000 16.249 -0.214 2.213 -0.605 H333 RO1 56 RO1 H341 1H34 H 0 0 N N N 15.784 -6.177 16.488 0.771 0.826 -2.373 H341 RO1 57 RO1 H342 2H34 H 0 0 N N N 17.580 -6.150 16.457 1.312 2.313 -3.188 H342 RO1 58 RO1 H343 3H34 H 0 0 N N N 16.682 -7.339 15.454 2.481 1.020 -2.828 H343 RO1 59 RO1 H26 H26 H 0 1 N N N 17.919 -4.462 13.220 2.474 1.545 0.858 H26 RO1 60 RO1 HN5 HN5 H 0 1 N N N 19.095 -6.826 14.638 3.458 -0.057 -1.445 HN5 RO1 61 RO1 H361 1H36 H 0 0 N N N 20.575 -7.649 11.547 5.679 -1.280 -0.600 H361 RO1 62 RO1 H362 2H36 H 0 0 N N N 19.169 -8.601 12.144 6.152 0.296 -1.278 H362 RO1 63 RO1 H2 H2 H 0 1 N N N 22.177 -8.876 11.529 9.246 -0.319 1.787 H2 RO1 64 RO1 H4 H4 H 0 1 N N N 23.723 -10.808 11.576 11.234 -1.371 0.730 H4 RO1 65 RO1 H3 H3 H 0 1 N N N 23.907 -12.182 13.620 11.042 -2.293 -1.545 H3 RO1 66 RO1 H5 H5 H 0 1 N N N 21.054 -9.793 15.556 7.046 -1.198 -1.775 H5 RO1 67 RO1 HN4 HN4 H 0 1 N N N 19.405 -2.937 13.522 0.044 1.240 1.281 HN4 RO1 68 RO1 H15 H15 H 0 1 N N N 20.222 -2.237 16.356 -0.865 -1.406 0.304 H15 RO1 69 RO1 H191 1H19 H 0 0 N N N 22.353 -1.613 15.591 -0.743 -0.467 3.205 H191 RO1 70 RO1 H192 2H19 H 0 0 N N N 21.873 -1.781 13.846 -1.581 -1.937 2.653 H192 RO1 71 RO1 H27 H27 H 0 1 N N N 22.214 -3.814 12.736 1.680 -0.326 3.156 H27 RO1 72 RO1 H30 H30 H 0 1 N N N 22.994 -6.160 12.764 3.808 -1.563 3.222 H30 RO1 73 RO1 H35 H35 H 0 1 N N N 23.455 -7.283 14.917 3.868 -3.943 2.595 H35 RO1 74 RO1 H31 H31 H 0 1 N N N 23.189 -6.046 17.038 1.800 -5.086 1.902 H31 RO1 75 RO1 H28 H28 H 0 1 N N N 22.383 -3.716 17.016 -0.328 -3.850 1.841 H28 RO1 76 RO1 H81 1H8 H 0 1 N N N 20.088 1.393 15.337 -3.633 -1.560 1.493 H81 RO1 77 RO1 H82 2H8 H 0 1 N N N 21.290 0.250 16.036 -3.409 -1.310 -0.255 H82 RO1 78 RO1 H6 H6 H 0 1 N N N 20.562 2.019 17.828 -5.937 -1.638 0.832 H6 RO1 79 RO1 HN3 HN3 H 0 1 N N N 22.445 2.098 18.682 -6.756 -2.809 -1.198 HN3 RO1 80 RO1 H231 1H23 H 0 0 N N N 23.188 0.239 20.885 -3.670 -2.306 -2.896 H231 RO1 81 RO1 H232 2H23 H 0 0 N N N 24.983 0.274 20.821 -4.065 -3.973 -2.412 H232 RO1 82 RO1 H233 3H23 H 0 0 N N N 24.086 -1.109 20.109 -4.028 -3.532 -4.136 H233 RO1 83 RO1 H221 1H22 H 0 0 N N N 24.352 2.805 18.562 -5.803 -2.054 -5.086 H221 RO1 84 RO1 H222 2H22 H 0 0 N N N 25.827 1.781 18.493 -7.106 -1.441 -4.039 H222 RO1 85 RO1 H223 3H22 H 0 0 N N N 25.090 2.189 20.080 -5.446 -0.828 -3.846 H223 RO1 86 RO1 H211 1H21 H 0 0 N N N 23.778 -0.993 17.630 -6.395 -4.834 -2.683 H211 RO1 87 RO1 H212 2H21 H 0 0 N N N 25.477 -0.628 18.090 -7.660 -3.781 -3.360 H212 RO1 88 RO1 H213 3H21 H 0 0 N N N 24.628 0.408 16.893 -6.357 -4.393 -4.407 H213 RO1 89 RO1 H91 1H9 H 0 1 N N N 20.183 1.309 20.288 -6.955 0.902 -0.520 H91 RO1 90 RO1 H92 2H9 H 0 1 N N N 19.317 -0.147 19.684 -7.902 -0.586 -0.267 H92 RO1 91 RO1 H13 H13 H 0 1 N N N 18.541 2.760 19.188 -7.644 -0.371 2.166 H13 RO1 92 RO1 H11 H11 H 0 1 N N N 16.601 1.903 18.099 -6.472 1.578 3.144 H11 RO1 93 RO1 H141 1H14 H 0 0 N N N 17.657 -0.897 18.613 -5.753 2.217 0.251 H141 RO1 94 RO1 H142 2H14 H 0 0 N N N 16.194 -0.455 17.654 -5.158 3.073 1.693 H142 RO1 95 RO1 H71 1H7 H 0 1 N N N 17.649 0.752 16.114 -4.181 0.900 2.525 H71 RO1 96 RO1 H72 2H7 H 0 1 N N N 18.512 2.236 16.648 -5.228 -0.536 2.640 H72 RO1 97 RO1 H161 1H16 H 0 0 N N N 16.698 2.430 20.617 -9.520 0.832 1.076 H161 RO1 98 RO1 H162 2H16 H 0 0 N N N 18.198 1.908 21.512 -8.941 1.695 2.519 H162 RO1 99 RO1 H201 1H20 H 0 0 N N N 16.197 0.431 21.834 -8.160 2.324 -0.363 H201 RO1 100 RO1 H202 2H20 H 0 0 N N N 17.651 -0.409 21.148 -9.298 3.262 0.634 H202 RO1 101 RO1 H181 1H18 H 0 0 N N N 15.656 -1.157 19.980 -7.045 4.295 0.658 H181 RO1 102 RO1 H182 2H18 H 0 0 N N N 15.173 0.554 19.637 -7.487 3.701 2.277 H182 RO1 103 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal RO1 O6 S1 DOUB N N 1 RO1 S1 O5 DOUB N N 2 RO1 S1 C37 SING N N 3 RO1 S1 C29 SING N N 4 RO1 C37 H371 SING N N 5 RO1 C37 H372 SING N N 6 RO1 C37 H373 SING N N 7 RO1 C29 C33 SING N N 8 RO1 C29 C34 SING N N 9 RO1 C29 C26 SING N N 10 RO1 C33 H331 SING N N 11 RO1 C33 H332 SING N N 12 RO1 C33 H333 SING N N 13 RO1 C34 H341 SING N N 14 RO1 C34 H342 SING N N 15 RO1 C34 H343 SING N N 16 RO1 C26 N5 SING N N 17 RO1 C26 C24 SING N N 18 RO1 C26 H26 SING N N 19 RO1 N5 C32 SING N N 20 RO1 N5 HN5 SING N N 21 RO1 C32 O4 DOUB N N 22 RO1 C32 C36 SING N N 23 RO1 C36 O7 SING N N 24 RO1 C36 H361 SING N N 25 RO1 C36 H362 SING N N 26 RO1 O7 C1 SING N N 27 RO1 C1 C2 DOUB Y N 28 RO1 C1 C5 SING Y N 29 RO1 C2 C4 SING Y N 30 RO1 C2 H2 SING N N 31 RO1 C4 C3 DOUB Y N 32 RO1 C4 H4 SING N N 33 RO1 C3 N1 SING Y N 34 RO1 C3 H3 SING N N 35 RO1 N1 C5 DOUB Y N 36 RO1 C5 H5 SING N N 37 RO1 C24 O3 DOUB N N 38 RO1 C24 N4 SING N N 39 RO1 N4 C15 SING N N 40 RO1 N4 HN4 SING N N 41 RO1 C15 C19 SING N N 42 RO1 C15 C12 SING N N 43 RO1 C15 H15 SING N N 44 RO1 C19 C25 SING N N 45 RO1 C19 H191 SING N N 46 RO1 C19 H192 SING N N 47 RO1 C25 C27 DOUB Y N 48 RO1 C25 C28 SING Y N 49 RO1 C27 C30 SING Y N 50 RO1 C27 H27 SING N N 51 RO1 C30 C35 DOUB Y N 52 RO1 C30 H30 SING N N 53 RO1 C35 C31 SING Y N 54 RO1 C35 H35 SING N N 55 RO1 C31 C28 DOUB Y N 56 RO1 C31 H31 SING N N 57 RO1 C28 H28 SING N N 58 RO1 C12 O2 DOUB N N 59 RO1 C12 C8 SING N N 60 RO1 C8 N2 SING N N 61 RO1 C8 H81 SING N N 62 RO1 C8 H82 SING N N 63 RO1 N2 C6 SING N N 64 RO1 N2 C7 SING N N 65 RO1 C6 C10 SING N N 66 RO1 C6 C9 SING N N 67 RO1 C6 H6 SING N N 68 RO1 C10 O1 DOUB N N 69 RO1 C10 N3 SING N N 70 RO1 N3 C17 SING N N 71 RO1 N3 HN3 SING N N 72 RO1 C17 C23 SING N N 73 RO1 C17 C22 SING N N 74 RO1 C17 C21 SING N N 75 RO1 C23 H231 SING N N 76 RO1 C23 H232 SING N N 77 RO1 C23 H233 SING N N 78 RO1 C22 H221 SING N N 79 RO1 C22 H222 SING N N 80 RO1 C22 H223 SING N N 81 RO1 C21 H211 SING N N 82 RO1 C21 H212 SING N N 83 RO1 C21 H213 SING N N 84 RO1 C9 C13 SING N N 85 RO1 C9 H91 SING N N 86 RO1 C9 H92 SING N N 87 RO1 C13 C11 SING N N 88 RO1 C13 C16 SING N N 89 RO1 C13 H13 SING N N 90 RO1 C11 C14 SING N N 91 RO1 C11 C7 SING N N 92 RO1 C11 H11 SING N N 93 RO1 C14 C18 SING N N 94 RO1 C14 H141 SING N N 95 RO1 C14 H142 SING N N 96 RO1 C7 H71 SING N N 97 RO1 C7 H72 SING N N 98 RO1 C16 C20 SING N N 99 RO1 C16 H161 SING N N 100 RO1 C16 H162 SING N N 101 RO1 C20 C18 SING N N 102 RO1 C20 H201 SING N N 103 RO1 C20 H202 SING N N 104 RO1 C18 H181 SING N N 105 RO1 C18 H182 SING N N 106 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor RO1 SMILES ACDLabs 10.04 "O=S(=O)(C)C(C)(C)C(NC(=O)COc1cccnc1)C(=O)NC(C(=O)CN3C(C(=O)NC(C)(C)C)CC2CCCCC2C3)Cc4ccccc4" RO1 SMILES_CANONICAL CACTVS 3.341 "CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1CC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)COc4cccnc4)C(C)(C)[S](C)(=O)=O" RO1 SMILES CACTVS 3.341 "CC(C)(C)NC(=O)[CH]1C[CH]2CCCC[CH]2CN1CC(=O)[CH](Cc3ccccc3)NC(=O)[CH](NC(=O)COc4cccnc4)C(C)(C)[S](C)(=O)=O" RO1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2C[N@]1CC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](C(C)(C)S(=O)(=O)C)NC(=O)COc4cccnc4" RO1 SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(=O)C(Cc3ccccc3)NC(=O)C(C(C)(C)S(=O)(=O)C)NC(=O)COc4cccnc4" RO1 InChI InChI 1.03 ;InChI=1S/C37H53N5O7S/c1-36(2,3)41-34(45)30-20-26-15-10-11-16-27(26)22-42(30)23-31(43)29(19-25-13-8-7-9-14-25)39-35(46)33(37(4,5)50(6,47)48)40-32(44)24-49-28-17-12-18-38-21-28/h7-9,12-14,17-18,21,26-27,29-30,33H,10-11,15-16,19-20,22-24H2,1-6H3,(H,39,46)(H,40,44)(H,41,45)/t26-,27+,29-,30-,33+/m0/s1 ; RO1 InChIKey InChI 1.03 NHCWVIKQVTUOGE-HAMVXVSQSA-N # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier RO1 "SYSTEMATIC NAME" ACDLabs 10.04 "(3S,4aS,8aS)-N-tert-butyl-2-[(3S)-3-({3-(methylsulfonyl)-N-[(pyridin-3-yloxy)acetyl]-L-valyl}amino)-2-oxo-4-phenylbutyl]decahydroisoquinoline-3-carboxamide" RO1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3S,4aS,8aS)-N-tert-butyl-2-[(3S)-3-[[(2R)-3-methyl-3-methylsulfonyl-2-(2-pyridin-3-yloxyethanoylamino)butanoyl]amino]-2-oxo-4-phenyl-butyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RO1 "Create component" 2005-12-07 RCSB RO1 "Modify descriptor" 2011-06-04 RCSB #